异羟肟酸作为HDAC2抑制剂的分子对接和ADMET分析
Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors.
作者信息
Alsawalha Murad, Rao Bolla Srinivasa, Kandakatla Naresh, Srinivasadesikan Venkatesan, Veeraraghavan Vishnu Priya, Surapaneni Krishna Mohan
机构信息
Department of Chemical and Process Engineering Technology, Jubail Industrial College (JIC), P.O. Box 10099, Jubail Industrial City 31961,Kingdom of Saudi Arabia.
Department of Anatomy, College of Medicine, Imam Abdulrahman Bin Faisal University, P.O.Box 2114,Dammam 31451, Kingdom of Saudi Arabia.
出版信息
Bioinformation. 2019 May 30;15(6):380-387. doi: 10.6026/97320630015380. eCollection 2019.
Histone deacetylase (HDAC2) belongs to the hydrolase family and a promising target for cancers. We reported 96 hydroxamic compounds optimized using hydrogen-donors, hydrophobic and electron withdrawing groups followed by molecular docking studies. The optimized compounds show good LibDock score and H-bond interaction in the active site of HDAC2. We selected 20 compounds as the best HDAC2 inhibitors based on the LibDock score, binding energy and hydrogen bonding. ADMET predictions on these compounds show good absorption, BBB penetration and no liver toxicity. We subsequently report four compounds selected as best HDAC2 inhibitors based on the LibDock, binding energy, H-bonding and ADMET properties.
组蛋白去乙酰化酶（HDAC2）属于水解酶家族，是一种很有前景的癌症治疗靶点。我们报道了96种经氢供体、疏水基团和吸电子基团优化后的异羟肟酸化合物，随后进行了分子对接研究。优化后的化合物在HDAC2的活性位点显示出良好的LibDock评分和氢键相互作用。基于LibDock评分、结合能和氢键，我们选择了20种化合物作为最佳的HDAC2抑制剂。对这些化合物的ADMET预测显示它们具有良好的吸收性、血脑屏障穿透性且无肝毒性。我们随后报道了基于LibDock、结合能、氢键和ADMET性质选择出的四种最佳HDAC2抑制剂。
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